3-{[3-(dimethyl-1,2-oxazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl}pyridine

• ChemBase编号: 484206
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: S(=O)(=O)(N1Cc2c(c3c(onc3C)C)n[nH]c2CC1)c1cnccc1
• Canonical SMILES: Cc1onc(c1c1n[nH]c2c1CN(CC2)S(=O)(=O)c1cccnc1)C
• InChI: InChI=1S/C16H17N5O3S/c1-10-15(11(2)24-20-10)16-13-9-21(7-5-14(13)18-19-16)25(22,23)12-4-3-6-17-8-12/h3-4,6,8H,5,7,9H2,1-2H3,(H,18,19)
• InChIKey: STUWPPMBLDLALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(dimethyl-1,2-oxazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl}pyridine
• IUPAC传统名: 3-[3-(dimethyl-1,2-oxazol-4-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylsulfonyl]pyridine
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-5-(pyridin-3-ylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.481483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2973013
• LogD (pH = 7.4): 0.29734996
• Log P: 0.29735413
• 摩尔折射率: 93.3973 cm^3
• 极化性: 36.40609 Å^3
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.27
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 2